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Na8Si6Se

Alexandria ALEX

Alex-ID: agm072107904 · Space group: R-3 (#148)

Basic Information

Formula
Na8Si6Se
Alex-ID
agm072107904
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
387.96
ų
Cell a
7.2985
Å
Cell b
7.2985
Å
Cell c
7.2985
Å
α angle
87.83
°
β angle
87.83
°
γ angle
87.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8Si6Se
Na
8.00 · 53.3%
Si
6.00 · 40.0%
Se
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1797
eV/atom
Formation energy
-0.0443
eV/atom
Corrected total energy
-47.2453
eV
Raw total energy
-47.2453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

NaSi Na2Se

Computed at

2024-10-06 19:49:58.620990

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072107904).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm072107904
data_agm072107904
_cell_length_a     7.29850
_cell_length_b     7.29850
_cell_length_c     7.29850
_cell_angle_alpha  87.82990
_cell_angle_beta   87.82990
_cell_angle_gamma  87.82990
_cell_volume       387.96178
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.78436 0.78436 0.78436 1.00000
  Na2 Na 0.21564 0.21564 0.21564 1.00000
  Na3 Na 0.23129 0.64861 0.92455 1.00000
  Na4 Na 0.64861 0.92455 0.23129 1.00000
  Na5 Na 0.92455 0.23129 0.64861 1.00000
  Na6 Na 0.76871 0.35139 0.07545 1.00000
  Na7 Na 0.35139 0.07545 0.76871 1.00000
  Na8 Na 0.07545 0.76871 0.35139 1.00000
  Si1 Si 0.73009 0.57098 0.44739 1.00000
  Si2 Si 0.57098 0.44739 0.73009 1.00000
  Si3 Si 0.44739 0.73009 0.57098 1.00000
  Si4 Si 0.26991 0.42902 0.55261 1.00000
  Si5 Si 0.42902 0.55261 0.26991 1.00000
  Si6 Si 0.55261 0.26991 0.42902 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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